(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane

C23H42O2P2 — CID 167119538

IUPAC(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane
SMILESCC1(C)O[C@H]2CP3C(C)(C)CCCC3(C)C3(C)CCCC(C)(C)P3C[C@@H]2O1
InChIInChI=1S/C23H42O2P2/c1-19(2)11-9-13-22(7)23(8)14-10-12-20(3,4)27(23)16-18-17(15-26(19)22)24-21(5,6)25-18/h17-18H,9-16H2,1-8H3/t17-,18-,22?,23?,26?,27?/m0/s1
InChIKeyDUEWISZTRAMSQZ-NWFBBEOISA-N
MW412.54 g/mol
LogP6.93
Rot. Bonds

About (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane

(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane (PubChem CID 167119538) has the molecular formula C23H42O2P2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane.

Molecular Properties

Compound Name(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane
PubChem CID167119538
Molecular FormulaC23H42O2P2
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane
SMILESCC1(C)O[C@H]2CP3C(C)(C)CCCC3(C)C3(C)CCCC(C)(C)P3C[C@@H]2O1
InChIInChI=1S/C23H42O2P2/c1-19(2)11-9-13-22(7)23(8)14-10-12-20(3,4)27(23)16-18-17(15-26(19)22)24-21(5,6)25-18/h17-18H,9-16H2,1-8H3/t17-,18-,22?,23?,26?,27?/m0/s1
InChIKeyDUEWISZTRAMSQZ-NWFBBEOISA-N
XLogP6.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane?
The IUPAC name of (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane (CID 167119538) is (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane.
What is the SMILES notation for (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane?
The canonical SMILES for (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane is CC1(C)O[C@H]2CP3C(C)(C)CCCC3(C)C3(C)CCCC(C)(C)P3C[C@@H]2O1.
What is the InChIKey of (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane?
The InChIKey is DUEWISZTRAMSQZ-NWFBBEOISA-N. The full InChI is InChI=1S/C23H42O2P2/c1-19(2)11-9-13-22(7)23(8)14-10-12-20(3,4)27(23)16-18-17(15-26(19)22)24-21(5,6)25-18/h17-18H,9-16H2,1-8H3/t17-,18-,22?,23?,26?,27?/m0/s1.
What are the key properties of (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane?
(9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane has a molecular weight of 412.54 g/mol, XLogP of 6.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-1,2,6,6,11,11,16,16-octamethyl-10,12-dioxa-7,15-diphosphatetracyclo[13.4.0.02,7.09,13]nonadecane is sourced from PubChem (CID 167119538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).